ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C25H24N2O8S — CID 17063166

IUPACethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C25H24N2O8S/c1-5-33-25(30)20-13(2)21(23(29)26-16-11-15(31-3)7-9-17(16)32-4)36-24(20)27-22(28)14-6-8-18-19(10-14)35-12-34-18/h6-11H,5,12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyATSIDNCEIVXXQE-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.48
Rot. Bonds8

About ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17063166) has the molecular formula C25H24N2O8S and a molecular weight of 512.54 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17063166
Molecular FormulaC25H24N2O8S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C25H24N2O8S/c1-5-33-25(30)20-13(2)21(23(29)26-16-11-15(31-3)7-9-17(16)32-4)36-24(20)27-22(28)14-6-8-18-19(10-14)35-12-34-18/h6-11H,5,12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyATSIDNCEIVXXQE-UHFFFAOYSA-N
XLogP4.48
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17064269
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17063292
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131033
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
methyl 2-(butanoylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063919
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17063166) is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2cc(OC)ccc2OC)c1C.
What is the InChIKey of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is ATSIDNCEIVXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8S/c1-5-33-25(30)20-13(2)21(23(29)26-16-11-15(31-3)7-9-17(16)32-4)36-24(20)27-22(28)14-6-8-18-19(10-14)35-12-34-18/h6-11H,5,12H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17063166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).